[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea

C8H14N2S — CID 42642986

IUPAC[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESNC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H14N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H3,9,10,11)/t5-,6+,7+/m1/s1
InChIKeyHXTOTKHBSWGCMX-VQVTYTSYSA-N
MW170.28 g/mol
LogP1.01
Rot. Bonds1

About [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea

[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 42642986) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID42642986
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESNC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H14N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H3,9,10,11)/t5-,6+,7+/m1/s1
InChIKeyHXTOTKHBSWGCMX-VQVTYTSYSA-N
XLogP1.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 42642986) is [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea is NC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is HXTOTKHBSWGCMX-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H14N2S/c9-8(11)10-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H3,9,10,11)/t5-,6+,7+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea?
[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 170.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 42642986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).